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CeY3Ho2

Alexandria ALEX

Alex-ID: agm005665394 · 空间群: Cmmm (#65)

基础信息

化学式
CeY3Ho2
Alex-ID
agm005665394
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
380.23
ų
晶胞参数 a
5.0289
Å
晶胞参数 b
10.0450
Å
晶胞参数 c
9.3917
Å
α 角
122.33
°
β 角
105.53
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CeY3Ho2
Ce
2.00 · 16.7%
Y
6.00 · 50.0%
Ho
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0638
eV/atom
形成能
0.0602
eV/atom
校正后总能量
-68.2373
eV
原始总能量
-68.2373
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
21.5514
总磁矩
2.2308
μB

其他信息

原型 ID

AB2C3_856_spg65

分解产物

YHo8 Y5Ho Ce

计算时间

2023-08-25 10:14:34.934409

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005665394).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005665394
data_agm005665394
_cell_length_a     5.02886
_cell_length_b     10.04503
_cell_length_c     9.39167
_cell_angle_alpha  122.32927
_cell_angle_beta   105.52921
_cell_angle_gamma  90.00000
_cell_volume       380.22581
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ce1 Ce 0.00000 0.50000 0.00000 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.50000 0.25000 0.00000 1.00000
  Y2 Y 0.50000 0.75000 0.00000 1.00000
  Y3 Y 0.16482 0.41482 0.32965 1.00000
  Y4 Y 0.83518 0.08518 0.67035 1.00000
  Y5 Y 0.83518 0.58518 0.67035 1.00000
  Y6 Y 0.16482 0.91482 0.32965 1.00000
  Ho1 Ho 0.66702 0.66699 0.33398 1.00000
  Ho2 Ho 0.33304 0.83301 0.66602 1.00000
  Ho3 Ho 0.66696 0.16699 0.33398 1.00000
  Ho4 Ho 0.33298 0.33301 0.66602 1.00000
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